Preparation and structure of (Cu(pc))3(ReO4)2 and theoretical investigation of Cu(pc)(ReO4), Cu(pc)(ReO4)2, and (Cu(pc))3(ReO4)2

Anna S. Gardberg; Kaiming Deng; D. E. Ellis; James A. Ibers

doi:10.1021/ja011829w

Preparation and structure of (Cu(pc))₃(ReO₄)₂ and theoretical investigation of Cu(pc)(ReO₄), Cu(pc)(ReO₄)₂, and (Cu(pc))₃(ReO₄)₂

Anna S. Gardberg, Kaiming Deng, D. E. Ellis, James A. Ibers^*

^*Corresponding author for this work

Physics and Astronomy

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

The compound (Cu(pc))₃(ReO₄)₂ (pc = phthalocyaninato) has been prepared by electrocrystallization from a p-dichlorobenzene solution of Cu(pc) and [N(n-Bu)₄][ReO₄]. (Cu(pc))₃(ReO₄)₂ crystallizes with one formula unit in the triclinic space group P1̄ with cell constants at T = 153 K of a = 12.6202(6) Å, b = 13.7596(7) Å, c = 14.0294(7)Å α = 64.6376(9)°, β = 64.2570(9)°, and γ = 66.0549(9)°. The molecular structure comprises a stack of three Cu(pc) rings; the Cu center in each peripheral ring has an attached ReO₄ ligand, the Cu-O distance being 2.374(5) Å. The inter-ring distance is 3.1595(11) Å. Density functional theory calculations for Cu(pc)(ReO₄) and Cu(pc)(ReO₄)₂ suggest that the ring-π states are the source of the electron donation to the ligands. Calculations for (Cu(pc))₃(ReO₄)₂ suggest that the charges on the central and peripheral rings are nearly equal. For all three compounds the basic spin distributions are similar to each other and to those of other Cu(pc) systems. For (Cu(pc))₃(ReO₄)₂ a localized, rather than an itinerant, description of the magnetism is indicated.

Original language	English (US)
Pages (from-to)	5476-5480
Number of pages	5
Journal	Journal of the American Chemical Society
Volume	124
Issue number	19
DOIs	https://doi.org/10.1021/ja011829w
State	Published - May 15 2002

ASJC Scopus subject areas

Catalysis
General Chemistry
Biochemistry
Colloid and Surface Chemistry

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10.1021/ja011829w

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@article{aff4a3dedadb4a26a962f9e181c0fa66,

title = "Preparation and structure of (Cu(pc))3(ReO4)2 and theoretical investigation of Cu(pc)(ReO4), Cu(pc)(ReO4)2, and (Cu(pc))3(ReO4)2",

abstract = "The compound (Cu(pc))3(ReO4)2 (pc = phthalocyaninato) has been prepared by electrocrystallization from a p-dichlorobenzene solution of Cu(pc) and [N(n-Bu)4][ReO4]. (Cu(pc))3(ReO4)2 crystallizes with one formula unit in the triclinic space group P{\=1} with cell constants at T = 153 K of a = 12.6202(6) {\AA}, b = 13.7596(7) {\AA}, c = 14.0294(7){\AA} α = 64.6376(9)°, β = 64.2570(9)°, and γ = 66.0549(9)°. The molecular structure comprises a stack of three Cu(pc) rings; the Cu center in each peripheral ring has an attached ReO4 ligand, the Cu-O distance being 2.374(5) {\AA}. The inter-ring distance is 3.1595(11) {\AA}. Density functional theory calculations for Cu(pc)(ReO4) and Cu(pc)(ReO4)2 suggest that the ring-π states are the source of the electron donation to the ligands. Calculations for (Cu(pc))3(ReO4)2 suggest that the charges on the central and peripheral rings are nearly equal. For all three compounds the basic spin distributions are similar to each other and to those of other Cu(pc) systems. For (Cu(pc))3(ReO4)2 a localized, rather than an itinerant, description of the magnetism is indicated.",

author = "Gardberg, {Anna S.} and Kaiming Deng and Ellis, {D. E.} and Ibers, {James A.}",

year = "2002",

month = may,

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doi = "10.1021/ja011829w",

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journal = "Journal of the American Chemical Society",

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TY - JOUR

T1 - Preparation and structure of (Cu(pc))3(ReO4)2 and theoretical investigation of Cu(pc)(ReO4), Cu(pc)(ReO4)2, and (Cu(pc))3(ReO4)2

AU - Gardberg, Anna S.

AU - Deng, Kaiming

AU - Ellis, D. E.

AU - Ibers, James A.

PY - 2002/5/15

Y1 - 2002/5/15

N2 - The compound (Cu(pc))3(ReO4)2 (pc = phthalocyaninato) has been prepared by electrocrystallization from a p-dichlorobenzene solution of Cu(pc) and [N(n-Bu)4][ReO4]. (Cu(pc))3(ReO4)2 crystallizes with one formula unit in the triclinic space group P1̄ with cell constants at T = 153 K of a = 12.6202(6) Å, b = 13.7596(7) Å, c = 14.0294(7)Å α = 64.6376(9)°, β = 64.2570(9)°, and γ = 66.0549(9)°. The molecular structure comprises a stack of three Cu(pc) rings; the Cu center in each peripheral ring has an attached ReO4 ligand, the Cu-O distance being 2.374(5) Å. The inter-ring distance is 3.1595(11) Å. Density functional theory calculations for Cu(pc)(ReO4) and Cu(pc)(ReO4)2 suggest that the ring-π states are the source of the electron donation to the ligands. Calculations for (Cu(pc))3(ReO4)2 suggest that the charges on the central and peripheral rings are nearly equal. For all three compounds the basic spin distributions are similar to each other and to those of other Cu(pc) systems. For (Cu(pc))3(ReO4)2 a localized, rather than an itinerant, description of the magnetism is indicated.

AB - The compound (Cu(pc))3(ReO4)2 (pc = phthalocyaninato) has been prepared by electrocrystallization from a p-dichlorobenzene solution of Cu(pc) and [N(n-Bu)4][ReO4]. (Cu(pc))3(ReO4)2 crystallizes with one formula unit in the triclinic space group P1̄ with cell constants at T = 153 K of a = 12.6202(6) Å, b = 13.7596(7) Å, c = 14.0294(7)Å α = 64.6376(9)°, β = 64.2570(9)°, and γ = 66.0549(9)°. The molecular structure comprises a stack of three Cu(pc) rings; the Cu center in each peripheral ring has an attached ReO4 ligand, the Cu-O distance being 2.374(5) Å. The inter-ring distance is 3.1595(11) Å. Density functional theory calculations for Cu(pc)(ReO4) and Cu(pc)(ReO4)2 suggest that the ring-π states are the source of the electron donation to the ligands. Calculations for (Cu(pc))3(ReO4)2 suggest that the charges on the central and peripheral rings are nearly equal. For all three compounds the basic spin distributions are similar to each other and to those of other Cu(pc) systems. For (Cu(pc))3(ReO4)2 a localized, rather than an itinerant, description of the magnetism is indicated.

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U2 - 10.1021/ja011829w

DO - 10.1021/ja011829w

M3 - Article

C2 - 11996589

AN - SCOPUS:0037094022

SN - 0002-7863

VL - 124

SP - 5476

EP - 5480

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

IS - 19

ER -

Preparation and structure of (Cu(pc))₃(ReO₄)₂ and theoretical investigation of Cu(pc)(ReO₄), Cu(pc)(ReO₄)₂, and (Cu(pc))₃(ReO₄)₂

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CCDC 187239: Experimental Crystal Structure Determination

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Preparation and structure of (Cu(pc))3(ReO4)2 and theoretical investigation of Cu(pc)(ReO4), Cu(pc)(ReO4)2, and (Cu(pc))3(ReO4)2

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CCDC 187239: Experimental Crystal Structure Determination

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Preparation and structure of (Cu(pc))₃(ReO₄)₂ and theoretical investigation of Cu(pc)(ReO₄), Cu(pc)(ReO₄)₂, and (Cu(pc))₃(ReO₄)₂